. 2018 May 18;8(33):18234–18242. doi: 10.1039/c8ra01879k

The wavelength of maximum absorbance λ^max_abs (nm) and maximum emission λ^max_em (nm) of the spiro-OMeTAD derivatives in the neutral (M), 1+ (M⁺) and 2+ (M⁺²) oxidized forms in chlorobenzene based on the S₀ and S₁ states, respectively along with the Stokes shift at the TD-B3LYP/6-31G** level.

Compound	λ ^max (nm)	f _abs	λ ^max (nm)	f _em	Shift
M
Para	401.60	1.1368	463.09	0.9254	61.49
Ortho	393.11	1.2078	449.72	1.0011	56.61
Meta	397.09	1.0715	449.62	1.0666	52.53

M ⁺
Para	415.17	0.5377	426.41	0.8437	11.24
Ortho	392.70	1.1512	394.99	1.1393	2.29
Meta	403.88	0.8273	405.71	0.9533	1.83

M ⁺²
Para	470.93	0.3188	435.75	0.4891	−35.18
Ortho	450.62	0.3468	417.33	0.4904	−33.29
Meta	458.02	0.6303	429.75	0.4633	−28.27

The wavelength of maximum absorbance λmaxabs (nm) and maximum emission λmaxem (nm) of the spiro-OMeTAD derivatives in the neutral (M), 1+ (M+) and 2+ (M+2) oxidized forms in chlorobenzene based on the S0 and S1 states, respectively along with the Stokes shift at the TD-B3LYP/6-31G** level.